[Wien] APW+lo orbitals

delamora delamora at unam.mx
Wed May 17 07:21:37 CEST 2023


Dear Community,
When I have large Rmt >2.3 I get a message that I need to add lo (local orbitals), what I did was to reduce Rmt = 2.3, and the message disapeared.
I did this in order to avoid the addition of these orbitals, since I did not know how to include them.
Now I see that "lo" are important. What I do not see in the Usersguide 16.1 is how to add them.
What I noticed is that in the new WIEN2k 23.1 this is added with the "init".
Where I can find these details;
Are the "lo" included automatically in the new WIEN2k versión?
How can these "lo" be added?

Saludos

Pablo
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